Chemicals, plastics and rubber industries

Vapor-Liquid and Vapor-Solid phase equilibria of fullerenes: the role of the potential shape on the triple point

Article Abstract:

Gibbs ensemble Monte Carlo (GEMC) method was used for the calculation of both liquid-vapor and solid-vapor phase coexistence curves for three fullerenes, C60, C70, and C96. Below a certain threshold value, there is no stable vapor-liquid transition and the system will directly condense to a crystalline phase.

Heme proteins undergo vibrational energy relaxation (VER) following ligand binding or dissociation.Classical molecular dynamics simulation is used to observe the process of heme cooling in aqueously solvated cytochrome c following the direct excitation of the porphyrin chromophore.

The oppositely charged system of lysozyme and sodium dodecyl sulfate (SDS) in water is studied.The structure of the mixed protein-surfactant systems is investigated by means of small angle neutron scattering (SANS) contrast variation experiments.